Chemical Components in the PDB

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36J : Summary

Code

36J

One-letter code

X

Molecule name

(3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (3S,7R,11E)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-1-one
OpenEye OEToolkits 1.9.2 (2E,7R,11S)-11-methyl-7,15,17-tris(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),2,14,16-tetraen-13-one

Formula

C18 H24 O5

Formal charge

0

Molecular weight

320.38 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1OC(CCCC(O)CCCC=Cc2cc(O)cc(O)c12)C
SMILES CACTVS 3.385 C[CH]1CCC[CH](O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
SMILES OpenEye OEToolkits 1.9.2 CC1CCCC(CCCC=Cc2cc(cc(c2C(=O)O1)O)O)O
Canonical SMILES CACTVS 3.385 C[C@H]1CCC[C@H](O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
Canonical SMILES OpenEye OEToolkits 1.9.2 C[C@H]1CCC[C@@H](CCC/C=C/c2cc(cc(c2C(=O)O1)O)O)O

IUPAC InChI

InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14+/m0/s1

IUPAC InChI key

FPQFYIAXQDXNOR-QDKLYSGJSA-N
36J

wwPDB Information

Atom count

47 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-25

Last modified at

2015-01-23

Status

Released

Obsoleted

Not Assigned